2-methoxy-N-[(2-methylphenyl)methyl]benzamide

• ChemBase ID: 300548
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: Cc1ccccc1CNC(=O)c1ccccc1OC
• Canonical SMILES: COc1ccccc1C(=O)NCc1ccccc1C
• InChI: InChI=1S/C16H17NO2/c1-12-7-3-4-8-13(12)11-17-16(18)14-9-5-6-10-15(14)19-2/h3-10H,11H2,1-2H3,(H,17,18)
• InChIKey: FHKHRODAWDPSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(2-methylphenyl)methyl]benzamide
• IUPAC Traditional name: 2-methoxy-N-[(2-methylphenyl)methyl]benzamide
• Synonyms: 2-Methoxy-N-(2-methylbenzyl)benzamide

Database IDs

• CAS Number: 694518-20-2
• MDL Number: MFCD04215678

CALCULATED PROPERTIES

• Acid pKa: 15.162844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1277854
• LogD (pH = 7.4): 3.1277854
• Log P: 3.1277854
• Molar Refractivity: 76.1501 cm^3
• Polarizability: 28.879948 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%